Information card for entry 4111318

Structure parameters

• Formula: C29 H26 N2 O2
• Calculated formula: C29 H26 N2 O2
• SMILES: O=C1C2N([C]N(C=2C(=O)c2c1cccc2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Quinone-Annulated N-Heterocyclic Carbene-Transition-Metal Complexes: Observation of π-Backbonding Using FT-IR Spectroscopy and Cyclic Voltammetry
• Authors of publication: Matthew D. Sanderson; Justin W. Kamplain; Christopher W. Bielawski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16514 - 16515
• a: 11.983 ± 0.001 Å
• b: 13.063 ± 0.002 Å
• c: 14.646 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2292.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No